Electronic and optical properties of FeS2 and CoS2

摘要

We have used the linear muffin-tin orbital method, without geometrical constraints on the electron density or potential, to calculate the electronic structure of FeS2 and CoS2. From the self-consistent potential we have computed the energy bands and the frequency dependent dielectric function. The calculated dielectric function is found to be in good agreement with available experimental data. [References: 24]